(2-Methylprop-1-en-1-yl)benzene

Introduction

CAS No. :	768-49-0	MDL No. :	MFCD00008899
Formula :	C10H12	Boiling Point :	-
Linear Structure Formula :	C6H5CHC(CH3)2	InChI Key :	BTOVVHWKPVSLBI-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	13030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0482 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0413 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0786 mg/ml ; 0.000594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3295
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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